MiMeDB: Showing metabocard for 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid (MMDBc0055162)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:45:07 UTC

Update Date

2022-08-12 20:09:15 UTC

Metabolite ID

MMDBc0055162

Metabolite Identification

Common Name

12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid

Description

12alpha-hydroxy-3-oxo-5beta-cholan-24-oate, also known as 3-oxodeoxycholate or (5b,12a)-12-hydroxy-3-oxocholan-24-Oic acid, belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221452D          

 35 38  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  1  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  1  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  1  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  2  0  0  0  0
 21 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 14 29  1  1  0  0  0
 15 30  1  1  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 19 33  1  6  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
M  CHG  1  28  -1
M  END


  Mrv1652306172221452D          

 35 38  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  1  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  1  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  1  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  2  0  0  0  0
 21 26  1  6  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
 14 29  1  1  0  0  0
 15 30  1  1  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 19 33  1  6  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
M  CHG  1  28  -1
M  END
> <DATABASE_ID>
MMDBc0055162

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <INCHI_KEY>
WMUMZOAFCDOTRW-OVEHVULHSA-M

> <FORMULA>
C24H37O4

> <MOLECULAR_WEIGHT>
389.557

> <EXACT_MASS>
389.269733251

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27065590205073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <JCHEM_LOGP>
3.9987600553333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656369097666

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963109238630139

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
119.00579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.160  -1.418   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O-1
HETATM   29  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.329   2.843   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.312   4.655   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.251  -0.596   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    9   14                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9    4   22                                                       
CONECT   10   11   16                                                       
CONECT   11   10   23                                                       
CONECT   12   15   16                                                       
CONECT   13   20   21                                                       
CONECT   14    1    4   18   29                                             
CONECT   15    5   12   23   30                                             
CONECT   16   10   12   25                                                  
CONECT   17    6   19   20   31                                             
CONECT   18    7   14   24   32                                             
CONECT   19    8   17   24   33                                             
CONECT   20   13   17   23   34                                             
CONECT   21   13   24   26   35                                             
CONECT   22    9   27   28                                                  
CONECT   23    2   11   15   20                                             
CONECT   24    3   18   19   21                                             
CONECT   25   16                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Value	Source
(5beta,12alpha)-12-Hydroxy-3-oxocholan-24-Oate	ChEBI
3-Oxodeoxycholate	ChEBI
(5b,12a)-12-Hydroxy-3-oxocholan-24-Oate	Generator
(5b,12a)-12-Hydroxy-3-oxocholan-24-Oic acid	Generator
(5beta,12alpha)-12-Hydroxy-3-oxocholan-24-Oic acid	Generator
(5Β,12α)-12-hydroxy-3-oxocholan-24-Oate	Generator
(5Β,12α)-12-hydroxy-3-oxocholan-24-Oic acid	Generator
3-Oxodeoxycholic acid	Generator
12a-Hydroxy-3-oxo-5b-cholan-24-Oate	Generator
12a-Hydroxy-3-oxo-5b-cholan-24-Oic acid	Generator
12alpha-Hydroxy-3-oxo-5beta-cholan-24-Oic acid	Generator
12Α-hydroxy-3-oxo-5β-cholan-24-Oate	Generator
12Α-hydroxy-3-oxo-5β-cholan-24-Oic acid	Generator

Molecular Formula

C₂₄H₃₇O₄

Average Mass

389.557

Monoisotopic Mass

389.269733251

IUPAC Name

(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

Traditional Name

(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChI Key

WMUMZOAFCDOTRW-OVEHVULHSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
3-oxo-5-beta-steroid
Oxosteroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic anion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bile acid anion (CHEBI:87734 )
organic molecular entity (CHEBI:87734 )
3-oxo steroid (CHEBI:87734 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	4	ChemAxon
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.01 m³·mol⁻¹	ChemAxon
Polarizability	45.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human feces
Bacteria	Actinobacteria	1	Human ; Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58145627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91828305

PDB ID

Not Available

ChEBI ID

87734

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid (MMDBc0055162)

MOL for #<Metabolite:0x00007fecf5f95b98>

3D MOL for #<Metabolite:0x00007fecf5f95b98>

3D SDF for #<Metabolite:0x00007fecf5f95b98>

3D-SDF for #<Metabolite:0x00007fecf5f95b98>

PDB for #<Metabolite:0x00007fecf5f95b98>

3D PDB for #<Metabolite:0x00007fecf5f95b98>

SMILES for #<Metabolite:0x00007fecf5f95b98>

INCHI for #<Metabolite:0x00007fecf5f95b98>

Structure for #<Metabolite:0x00007fecf5f95b98>

3D Structure for #<Metabolite:0x00007fecf5f95b98>